3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione

C18H22N4O2S — CID 650973

IUPAC3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
SMILESCC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C18H22N4O2S/c1-12(2)11-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)10-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,23,24)
InChIKeyXQYSKNPZMHTVFA-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.41
Rot. Bonds6

About 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione

3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione (PubChem CID 650973) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
PubChem CID650973
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione
SMILESCC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1
InChIInChI=1S/C18H22N4O2S/c1-12(2)11-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)10-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,23,24)
InChIKeyXQYSKNPZMHTVFA-UHFFFAOYSA-N
XLogP2.41
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Diethyl-8-phenylxanthine
CID 1328
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione?
The IUPAC name of 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione (CID 650973) is 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione is CC(C)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCc1ccccc1.
What is the InChIKey of 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione?
The InChIKey is XQYSKNPZMHTVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-12(2)11-25-18-19-15-14(16(23)20-17(24)21(15)3)22(18)10-9-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,20,23,24).
What are the key properties of 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione?
3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-methylpropylsulfanyl)-7-(2-phenylethyl)purine-2,6-dione is sourced from PubChem (CID 650973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).